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18 10 26 16 45

B3LYP/cc-pV(T+d)Z for rCO

Histogram of Bond length differences (in Å) vs number of species


Differences greater than 0.004 are in the 0.004 bin. Differences less than -0.008 are in the -0.008 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart histogram chart
-0.008 -0.007 -0.006 -0.005 -0.004 -0.003 -0.002 -0.001 0.000 0.001 0.002 0.003 0.004
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH3COCl Acetyl Chloride-0.007
Most positive difference CCl2O Phosgene-0.003

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH3COCl Acetyl Chloride 1.187 -0.007
OCS Carbonyl sulfide 1.160 -0.004
CCl2O Phosgene 1.177 -0.003